### Abstract

The two- and three-particle contributions to the configurational entropy (S2 and S3, respectively) were calculated by the method of Baranyai and Evans [Phys. Rev. A 42, 849 (1990)] for two different models of a-Si, obtained by reverse Monte Carlo simulations. The first model was the result of an unconstrained calculation, while the second one was obtained by using a constraint requiring 100% fourfold coordination. The pair-correlation functions of the two models were essentially the same, but cosine distributions of bond angles (a projection of the three-body correlation function) were remarkably different. Two-particle contributions to the configurational entropy do not differ for the two models. However, the difference in the three-particle contributions to the configurational entropy is large and the S3 of the 100% fourfold coordinated model is much more negative than that of the unconstrained model. This work is an attempt to make a quantitative distinction between structural models with identical pair-correlation functions.

Original language | English |
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Pages (from-to) | 13251-13254 |

Number of pages | 4 |

Journal | Physical Review B |

Volume | 49 |

Issue number | 18 |

DOIs | |

Publication status | Published - 1994 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

**Calculation of the three-particle contribution to the configurational entropy for two different models of amorphous Si.** / Gereben, Orsolya; Pusztai, L.; Baranyai, A.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 49, no. 18, pp. 13251-13254. https://doi.org/10.1103/PhysRevB.49.13251

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TY - JOUR

T1 - Calculation of the three-particle contribution to the configurational entropy for two different models of amorphous Si

AU - Gereben, Orsolya

AU - Pusztai, L.

AU - Baranyai, A.

PY - 1994

Y1 - 1994

N2 - The two- and three-particle contributions to the configurational entropy (S2 and S3, respectively) were calculated by the method of Baranyai and Evans [Phys. Rev. A 42, 849 (1990)] for two different models of a-Si, obtained by reverse Monte Carlo simulations. The first model was the result of an unconstrained calculation, while the second one was obtained by using a constraint requiring 100% fourfold coordination. The pair-correlation functions of the two models were essentially the same, but cosine distributions of bond angles (a projection of the three-body correlation function) were remarkably different. Two-particle contributions to the configurational entropy do not differ for the two models. However, the difference in the three-particle contributions to the configurational entropy is large and the S3 of the 100% fourfold coordinated model is much more negative than that of the unconstrained model. This work is an attempt to make a quantitative distinction between structural models with identical pair-correlation functions.

AB - The two- and three-particle contributions to the configurational entropy (S2 and S3, respectively) were calculated by the method of Baranyai and Evans [Phys. Rev. A 42, 849 (1990)] for two different models of a-Si, obtained by reverse Monte Carlo simulations. The first model was the result of an unconstrained calculation, while the second one was obtained by using a constraint requiring 100% fourfold coordination. The pair-correlation functions of the two models were essentially the same, but cosine distributions of bond angles (a projection of the three-body correlation function) were remarkably different. Two-particle contributions to the configurational entropy do not differ for the two models. However, the difference in the three-particle contributions to the configurational entropy is large and the S3 of the 100% fourfold coordinated model is much more negative than that of the unconstrained model. This work is an attempt to make a quantitative distinction between structural models with identical pair-correlation functions.

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U2 - 10.1103/PhysRevB.49.13251

DO - 10.1103/PhysRevB.49.13251

M3 - Article

VL - 49

SP - 13251

EP - 13254

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 18

ER -